LAMMPS (29 Mar 2019)
  using 1 OpenMP thread(s) per MPI task
# 2d micelle simulation

dimension	2

neighbor	0.3 bin
neigh_modify	delay 5

atom_style	bond

# Soft potential push-off

read_data	data.micelle
  orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
  2 by 2 by 1 MPI processor grid
  reading atoms ...
  1200 atoms
  scanning bonds ...
  1 = max bonds/atom
  reading bonds ...
  300 bonds
  2 = max # of 1-2 neighbors
  1 = max # of 1-3 neighbors
  1 = max # of 1-4 neighbors
  2 = max # of special neighbors
  special bonds CPU = 0.000422001 secs
  read_data CPU = 0.00473404 secs
special_bonds	fene
  2 = max # of 1-2 neighbors
  2 = max # of special neighbors
  special bonds CPU = 0.000183344 secs

pair_style	soft 1.12246
pair_coeff	* * 0.0 1.12246

bond_style 	harmonic
bond_coeff	1 50.0 0.75

velocity	all create 0.45 2349852

variable	prefactor equal ramp(1.0,20.0)

fix		1 all nve
fix		2 all temp/rescale 100 0.45 0.45 0.02 1.0
fix		3 all adapt 1 pair soft a * * v_prefactor
fix		4 all enforce2d

thermo		50
run		500
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1.42246
  ghost atom cutoff = 1.42246
  binsize = 0.71123, bins = 51 51 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair soft, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/2d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.758 | 3.85 | 4.126 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         0.45   0.40003481 2.2200223e-06   0.84966203   0.78952518 
      50   0.54981866   0.93548899  0.068440043    1.5532895    1.9232786 
     100         0.45   0.99659327  0.079228519    1.5254468    3.2135679 
     150   0.86965411   0.90456016   0.07493355    1.8484231    4.3821925 
     200         0.45      1.01454   0.10663502       1.5708    4.7598476 
     250   0.79636561   0.82567712   0.12105337    1.7424325    5.4983899 
     300         0.45   0.86475538   0.11819875    1.4325791    5.8554758 
     350   0.72135464   0.70693069   0.10912636    1.5368106    6.0388247 
     400         0.45   0.75067331   0.14165013    1.3419484    6.3840708 
     450   0.64839221   0.62402486   0.14173679    1.4136135    6.4791009 
     500         0.45   0.66669513   0.13695201    1.2532721     6.807146 
Loop time of 0.0426326 on 4 procs for 500 steps with 1200 atoms

Performance: 5066547.720 tau/day, 11728.120 timesteps/s
98.7% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.016784   | 0.019254   | 0.022154   |   1.5 | 45.16
Bond    | 0.0010612  | 0.0012558  | 0.0014153  |   0.4 |  2.95
Neigh   | 0.0046048  | 0.0046697  | 0.0047245  |   0.1 | 10.95
Comm    | 0.0064592  | 0.0097114  | 0.012527   |   2.4 | 22.78
Output  | 0.00022507 | 0.00026393 | 0.00033951 |   0.0 |  0.62
Modify  | 0.0041659  | 0.0048084  | 0.0053945  |   0.8 | 11.28
Other   |            | 0.002669   |            |       |  6.26

Nlocal:    300 ave 304 max 292 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Nghost:    103.5 ave 108 max 98 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Neighs:    773.5 ave 792 max 735 min
Histogram: 1 0 0 0 0 0 0 0 2 1

Total # of neighbors = 3094
Ave neighs/atom = 2.57833
Ave special neighs/atom = 0.5
Neighbor list builds = 52
Dangerous builds = 0

unfix		3

# Main run

pair_style	lj/cut 2.5

# solvent/head - full-size and long-range

pair_coeff	1 1 1.0 1.0 2.5
pair_coeff	2 2 1.0 1.0 2.5
pair_coeff	1 2 1.0 1.0 2.5

# tail/tail - size-averaged and long-range

pair_coeff	3 3 1.0 0.75 2.5
pair_coeff	4 4 1.0 0.50 2.5
pair_coeff	3 4 1.0 0.67 2.5

# solvent/tail - full-size and repulsive

pair_coeff	1 3 1.0 1.0 1.12246
pair_coeff	1 4 1.0 1.0 1.12246

# head/tail - size-averaged and repulsive

pair_coeff	2 3 1.0 0.88 1.12246
pair_coeff	2 4 1.0 0.75 1.12246

thermo		50

#dump		1 all atom 2000 dump.micelle

#dump		2 all image 2000 image.*.jpg type type zoom 1.6
#dump_modify	2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75

#dump		3 all movie 2000 movie.mpg type type zoom 1.6
#dump_modify	3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75

reset_timestep	0
group solvent   molecule 0
750 atoms in group solvent
group solute    subtract all solvent
450 atoms in group solute
unfix 1
unfix 2
unfix 4
fix		1 solvent nve
fix		2 solvent temp/rescale 100 0.45 0.45 0.02 1.0
fix		5 solute rigid molecule langevin 0.45 0.45 0.5 112211
150 rigid bodies with 450 atoms
fix		4 all enforce2d
run		500
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 26 26 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/2d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.251 | 5.282 | 5.374 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0   0.45318168   -1.3753652   0.13695201   -0.8705807     1.975423 
      50   0.77871641   -1.6955252   0.13695201  -0.92651507   0.64222539 
     100    0.5336062   -1.7124572   0.13695201   -1.1423948  -0.11959696 
     150   0.58789067   -1.7926109   0.13695201   -1.1784877    1.2592743 
     200   0.47864796   -1.8040298   0.13695201   -1.2785752    3.6739793 
     250   0.51124651   -1.8614797   0.13695201    -1.309566    2.5817722 
     300   0.45695639   -1.8708384   0.13695201   -1.3629901    3.0833794 
     350     0.477504   -1.8924359   0.13695201   -1.3679098   -5.1605926 
     400   0.45328205     -1.87754   0.13695201    -1.372674   -4.0355858 
     450   0.47465031   -1.9071924   0.13695201   -1.3849826    3.1949617 
     500   0.45533691   -1.9072316   0.13695201   -1.4006978   0.48079061 
Loop time of 0.0887392 on 4 procs for 500 steps with 1200 atoms

Performance: 2434100.210 tau/day, 5634.491 timesteps/s
98.9% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.022611   | 0.022839   | 0.023082   |   0.1 | 25.74
Bond    | 0.0010793  | 0.0011569  | 0.0012515  |   0.2 |  1.30
Neigh   | 0.0064609  | 0.0064996  | 0.0065265  |   0.0 |  7.32
Comm    | 0.0071712  | 0.0073687  | 0.0077734  |   0.3 |  8.30
Output  | 0.00023389 | 0.00025356 | 0.00030327 |   0.0 |  0.29
Modify  | 0.047258   | 0.047683   | 0.048503   |   0.2 | 53.73
Other   |            | 0.002938   |            |       |  3.31

Nlocal:    300 ave 309 max 291 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost:    218.75 ave 223 max 216 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Neighs:    2192.25 ave 2251 max 2113 min
Histogram: 1 0 0 1 0 0 0 0 0 2

Total # of neighbors = 8769
Ave neighs/atom = 7.3075
Ave special neighs/atom = 0.5
Neighbor list builds = 47
Dangerous builds = 2
unfix 2
unfix 4
unfix 5
fix		5 solute rigid/small molecule
  create bodies CPU = 7.70092e-05 secs
150 rigid bodies with 450 atoms
  1.30435 = max distance from body owner to body atom
fix		4 all enforce2d
run		500
Per MPI rank memory allocation (min/avg/max) = 8.565 | 8.597 | 8.69 Mbytes
Step Temp E_pair E_mol TotEng Press 
     500   0.45533691   -1.9072316   0.13695201   -1.4006978    2.4545793 
     550   0.45627282    -1.912409   0.13695201   -1.4051155    2.1845065 
     600   0.44734553   -1.8890695   0.13695201    -1.389022    2.3458965 
     650   0.46444648   -1.9042462   0.13695201   -1.3903185    2.1609319 
     700   0.47113236   -1.8977576   0.13695201   -1.3784032    2.2420351 
     750   0.48554548   -1.9253545   0.13695201   -1.3943015     2.143907 
     800   0.46350091   -1.8865749   0.13695201   -1.3734146     2.294431 
     850    0.4766104   -1.9094039   0.13695201   -1.3856031    2.2077157 
     900   0.48988467   -1.9051538   0.13695201   -1.3705787    2.0107056 
     950   0.48351942   -1.9162485   0.13695201   -1.3868399    2.1891332 
    1000     0.490337   -1.9115164   0.13695201   -1.3765742    2.1508141 
Loop time of 0.0588261 on 4 procs for 500 steps with 1200 atoms

Performance: 3671840.233 tau/day, 8499.630 timesteps/s
98.3% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.022407   | 0.022631   | 0.0229     |   0.1 | 38.47
Bond    | 0.0010669  | 0.0011355  | 0.0012124  |   0.2 |  1.93
Neigh   | 0.0052333  | 0.00528    | 0.0053182  |   0.0 |  8.98
Comm    | 0.0063677  | 0.0066406  | 0.0068488  |   0.2 | 11.29
Output  | 0.00023055 | 0.00024778 | 0.00028086 |   0.0 |  0.42
Modify  | 0.020577   | 0.020651   | 0.020834   |   0.1 | 35.11
Other   |            | 0.00224    |            |       |  3.81

Nlocal:    300 ave 303 max 295 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost:    219 ave 224 max 215 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Neighs:    2185.75 ave 2244 max 2143 min
Histogram: 1 1 0 0 0 1 0 0 0 1

Total # of neighbors = 8743
Ave neighs/atom = 7.28583
Ave special neighs/atom = 0.5
Neighbor list builds = 40
Dangerous builds = 0
Total wall time: 0:00:00
